Chemical Properties of Dehydroergosterol (CAS 516-85-8)

InChI

InChI=1S/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,14,18-20,22,24-25,29H,11-13,15-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,27-,28+/m1/s1

InChI Key

QSVJYFLQYMVBDR-JTVTWGPISA-N

Formula

C28H42O

SMILES

CC(C)C(C)C=CC(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3=CCC21C

Molecular Weight¹

394.63

CAS

516-85-8

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.6238		Relay (... Calculated Property
ΔfG°	345.76	kJ/mol	Joback Calculated Property
ΔfH°gas	-336.48	kJ/mol	Relay (... Calculated Property
ΔfusH°	35.01	kJ/mol	Joback Calculated Property
ΔvapH°	139.15	kJ/mol	Relay (... Calculated Property
IE	7.70	eV	Relay (... Calculated Property
log10WS	-6.45		Relay (... Calculated Property
logPoct/wat	7.251		Crippen Calculated Property
McVol	350.610	ml/mol	McGowan Calculated Property
Pc	1131.38	kPa	Joback Calculated Property
Inp	[3150.00; 3214.90]
Inp	3214.90		NIST
Inp	3150.00		NIST
Inp	3150.00		NIST
Inp	3214.90		NIST
Tboil	677.30	K	Relay (... Calculated Property
Tc	943.73	K	Relay (... Calculated Property
Tfus	432.49	K	Relay (... Calculated Property
Vc	1.217	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1292.94; 1510.07]	J/mol×K	[991.60; 1222.71]
Cp,gas	1292.94	J/mol×K	991.60	Joback Calculated Property
Cp,gas	1324.47	J/mol×K	1030.12	Joback Calculated Property
Cp,gas	1357.35	J/mol×K	1068.64	Joback Calculated Property
Cp,gas	1391.97	J/mol×K	1107.16	Joback Calculated Property
Cp,gas	1428.70	J/mol×K	1145.67	Joback Calculated Property
Cp,gas	1467.94	J/mol×K	1184.19	Joback Calculated Property
Cp,gas	1510.07	J/mol×K	1222.71	Joback Calculated Property

Similar Compounds

Find more compounds similar to Dehydroergosterol.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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